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1H-Imidazole, 5-Chloro-1-Methyl-, Nitrate (1:1)
CAS: 4531-53-7 | C4H6ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4531-53-7
Molecular Formula:
C4H6ClN3O3
Molecular Mass:
179.56 g/mol
Names and Synonyms:
1H-Imidazole, 5-Chloro-1-Methyl-, Nitrate (1:1)
1H-Imidazole, 5-chloro-1-methyl-, nitrate (1:1)
Imidazole, 5-chloro-1-methyl-, nitrate
1H-Imidazole, 5-chloro-1-methyl-, mononitrate
Identifiers:
SMILES:
Cn1cncc1Cl.O=[N+]([O-])O
InChI:
InChI=1S/C4H5ClN2.HNO3/c1-7-3-6-2-4(7)5;2-1(3)4/h2-3H,1H3;(H,2,3,4)
Key Properties
Melting Point
144-145 °C (decomp) @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.56 g/mol | CAS Common Chemistry |
| 179.563 g/mol | RDKit | |
| 179.009768732 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)O.ClC1=CN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN2.HNO3/c1-7-3-6-2-4(7)5;2-1(3)4/h2-3H,1H3;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=PPAZZUWYNLCOAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1H-Imidazole, 5-chloro-1-methyl-, nitrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 0.7257999999999998 | RDKit |
| Molar Refractivity | 36.998900000000006 | RDKit |
